CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17078_p7 (6123)

Formula C₁₁H₁₈N₃O₆S

MW 320.34

InChIKey HKBNQXMLSMKLJV-DUCKXMBXNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 40

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.74

logP -1.751

PSA 199.24

MR 76.4321

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -296.97159

PM7_Total_Energy_ev -4104.35701

PM7_Electronic_Energy_ev -26707.42853

PM7_Dipole_Debye 18.60577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.363

PM7_LUMO_Energy_ev 1.883

PM7_COSMO_Area_square_ang 332.79

PM7_COSMO_Volue_cubic_ang 365.04

PM7_Electron_Affinity_ev -1.883

PM7_Ionization_Energy_ev 5.363

PM7_Energy_Gap_ev 7.246

PM7_Global_Hardness_ev 3.623

PM7_Global_Softness_ev 0.2760143527463428

PM7_Chemical_Potential_ev -1.74

PM7_Electronigativity_ev 1.74

PM7_Back_Donation_Energy_ev -0.90575

PM7_Electrophilicity_ev 0.41783052718741376

OPENEYE_Name (2~{S})-2-azaniumyl-5-[[(1~{R})-2-(2-carboxylatoethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoate

SMILES C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)NCCC(=O)[O-])CS

Canonical_SMILES SC[C@@H](C(=O)NCCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]

InChI 1/C11H19N3O6S/c12-6(11(19)20)1-2-8(15)14-7(5-21)10(18)13-4-3-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-1/fC11H18N3O6S/h12-14H/q-1

InChI_3D 1S/C11H19N3O6S/c12-6(11(19)20)1-2-8(15)14-7(5-21)10(18)13-4-3-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p+1/t6-,7-/m0/s1

AuxInfo 1/1/N:7,5,6,8,9,11,10,1,3,2,4,12,13,14,15,17,19,16,18,20,21/E:(16,17)(19,20)/F:m/E:m/rA:39cCCCCCCCCCCCN+NNOOOOO-O-SHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s5;s6;;s2s9;s4s7;s11;s2s8;s1s10;d1;d2;d3;d4;s3;s4;s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s14;s21;s12;/rC:;-.866,2.2321,0;-3.4641,4.7321,0;-.634,-3.0981,0;-.5,-.866,0;-2.5981,4.2321,0;-1,-1.7321,0;-1.7321,3.7321,0;.866,1.2321,0;0,1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.866,3.2321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-4.3301,4.2321,0;.2321,-2.5981,0;-3.4641,5.7321,0;-.634,-4.0981,0;1.7321,.7321,0;-.933,-.616,0;-.067,-1.116,0;-2.8481,3.799,0;-2.3481,4.6651,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.9821,3.299,0;-1.482,4.1651,0;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.433,3.4821,0;-1,.866,0;2.1651,.9821,0;-2.25,-3.8971,0;

Duplicates ChEBI17078_p7;ChEBI58009;ChEBI187463_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17078_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17078_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17078_p7.sdf

Formula	C₁₁H₁₈N₃O₆S
MW	320.34
InChIKey	HKBNQXMLSMKLJV-DUCKXMBXNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	40
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.74
logP	-1.751
PSA	199.24
MR	76.4321
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-296.97159
PM7_Total_Energy_ev	-4104.35701
PM7_Electronic_Energy_ev	-26707.42853
PM7_Dipole_Debye	18.60577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.363
PM7_LUMO_Energy_ev	1.883
PM7_COSMO_Area_square_ang	332.79
PM7_COSMO_Volue_cubic_ang	365.04
PM7_Electron_Affinity_ev	-1.883
PM7_Ionization_Energy_ev	5.363
PM7_Energy_Gap_ev	7.246
PM7_Global_Hardness_ev	3.623
PM7_Global_Softness_ev	0.2760143527463428
PM7_Chemical_Potential_ev	-1.74
PM7_Electronigativity_ev	1.74
PM7_Back_Donation_Energy_ev	-0.90575
PM7_Electrophilicity_ev	0.41783052718741376
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-2-(2-carboxylatoethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)NCCC(=O)[O-])CS
Canonical_SMILES	SC[C@@H](C(=O)NCCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C11H19N3O6S/c12-6(11(19)20)1-2-8(15)14-7(5-21)10(18)13-4-3-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-1/fC11H18N3O6S/h12-14H/q-1
InChI_3D	1S/C11H19N3O6S/c12-6(11(19)20)1-2-8(15)14-7(5-21)10(18)13-4-3-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p+1/t6-,7-/m0/s1
AuxInfo	1/1/N:7,5,6,8,9,11,10,1,3,2,4,12,13,14,15,17,19,16,18,20,21/E:(16,17)(19,20)/F:m/E:m/rA:39cCCCCCCCCCCCN+NNOOOOO-O-SHHHHHHHHHHHHHHHHHH/rB:;;;s1;s3;s5;s6;;s2s9;s4s7;s11;s2s8;s1s10;d1;d2;d3;d4;s3;s4;s9;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s14;s21;s12;/rC:;-.866,2.2321,0;-3.4641,4.7321,0;-.634,-3.0981,0;-.5,-.866,0;-2.5981,4.2321,0;-1,-1.7321,0;-1.7321,3.7321,0;.866,1.2321,0;0,1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.866,3.2321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-4.3301,4.2321,0;.2321,-2.5981,0;-3.4641,5.7321,0;-.634,-4.0981,0;1.7321,.7321,0;-.933,-.616,0;-.067,-1.116,0;-2.8481,3.799,0;-2.3481,4.6651,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.9821,3.299,0;-1.482,4.1651,0;1.116,1.6651,0;.616,.799,0;.25,2.1651,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.433,3.4821,0;-1,.866,0;2.1651,.9821,0;-2.25,-3.8971,0;
Duplicates	ChEBI17078_p7;ChEBI58009;ChEBI187463_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17078_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17078_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17078_p7.sdf